1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one

C14H18N2O2 — CID 115007163

IUPAC1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
SMILESCc1ccccc1CN1C(=O)OC2CNCCC21
InChIInChI=1S/C14H18N2O2/c1-10-4-2-3-5-11(10)9-16-12-6-7-15-8-13(12)18-14(16)17/h2-5,12-13,15H,6-9H2,1H3
InChIKeyMZBDPPNBKZKRLB-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.68
Rot. Bonds2

About 1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one

1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one (PubChem CID 115007163) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
PubChem CID115007163
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
SMILESCc1ccccc1CN1C(=O)OC2CNCCC21
InChIInChI=1S/C14H18N2O2/c1-10-4-2-3-5-11(10)9-16-12-6-7-15-8-13(12)18-14(16)17/h2-5,12-13,15H,6-9H2,1H3
InChIKeyMZBDPPNBKZKRLB-UHFFFAOYSA-N
XLogP1.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methylphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 115007131
1-[(2-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 115007161
1-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 115007169
1-[(3-fluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 115007168
(3aS,6aS)-4-[(2-methylphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 155875079
3-[(2-hydroxyphenyl)methyl]-5-pyrrolidin-3-yl-1,3-oxazolidin-2-one
CID 115065131
1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one
CID 151179103
4-methyl-3-[(2-methylphenyl)methyl]-4-piperidin-4-yl-1,3-oxazolidin-2-one
CID 115064180
2-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine
CID 115065571
3-[(2-methylphenyl)methoxymethyl]pyrrolidine
CID 56829929
3,3-diethyl-6-methyl-1-[(2-methylphenyl)methyl]piperazine-2,5-dione
CID 64887687
(3aR,7aS)-3-benzyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 15530655

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one?
The IUPAC name of 1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one (CID 115007163) is 1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one is Cc1ccccc1CN1C(=O)OC2CNCCC21.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one?
The InChIKey is MZBDPPNBKZKRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-4-2-3-5-11(10)9-16-12-6-7-15-8-13(12)18-14(16)17/h2-5,12-13,15H,6-9H2,1H3.
What are the key properties of 1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one?
1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one has a molecular weight of 246.31 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one is sourced from PubChem (CID 115007163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).